5F1U

biomimetic design results in a potent allosteric inhibitor of dihydrodipicolinate synthase from Campylobacter jejuni

Experimental procedure

Experimental method	SINGLE WAVELENGTH
Source type	SYNCHROTRON
Source details	CLSI BEAMLINE 08ID-1
Synchrotron site	CLSI
Beamline	08ID-1
Temperature [K]	100
Detector technology	CCD
Collection date	2013-03-01
Detector	RAYONIX MX300-HS
Wavelength(s)	0.9795
Spacegroup name	P 21 21 21
Unit cell lengths	79.590, 96.780, 145.980
Unit cell angles	90.00, 90.00, 90.00

Refinement procedure

Resolution	48.390 - 2.350
R-factor	0.1735
Rwork	0.171
R-free	0.22930
Structure solution method	MOLECULAR REPLACEMENT
Starting model (for MR)	3ler
RMSD bond length	0.003
RMSD bond angle	0.834
Data reduction software	XDS
Data scaling software	XSCALE
Phasing software	MOLREP
Refinement software	PHENIX (1.9_1692)

Data quality characteristics

	Overall	Outer shell
Low resolution limit [Å]	50.000	2.410
High resolution limit [Å]	2.350	2.350
Rmerge	0.167	0.952
Rmeas	0.324	18.744
Total number of observations	839254
Number of reflections	47688	5464
<I/σ(I)>	11.71	3.56
Completeness [%]	100.0	99.9
Redundancy	8.22

Crystallization Conditions

crystal ID	method	pH	temperature	details
1	VAPOR DIFFUSION, HANGING DROP	8.5	288	30% PEG 4000, 0.28 M NaAct, 0.1 mM TRIS